5-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 319814
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1c(onc1C)CN(Cc1cnc(nc1)NCC1OCCC1)C
• Canonical SMILES: CN(Cc1onc(n1)C)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C15H22N6O2/c1-11-19-14(23-20-11)10-21(2)9-12-6-16-15(17-7-12)18-8-13-4-3-5-22-13/h6-7,13H,3-5,8-10H2,1-2H3,(H,16,17,18)
• InChIKey: OBLHMXOPNGDSLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: -0.15
• LOG S: -1.7
• 极化表面积: 89.2 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.629156
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.23878106
• LogD (pH = 7.4): 0.64785063
• Log P: 0.65660614
• 摩尔折射率: 88.8396 cm^3
• 极化性: 32.41375 Å^3
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 7